Task 38653084

Name test_964-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND1442_2
Workunit 31592828
Created 24 Oct 2026, 5:00:38 UTC
Sent 24 Oct 2026, 5:43:51 UTC
Report deadline 29 Oct 2026, 5:43:51 UTC
Received 24 Oct 2026, 7:25:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 23 min 42 sec
CPU time 23 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,356.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 793.94 MB
Peak swap size 25.12 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:02:39 (37896): wrapper (7.9.26016): starting
02:02:39 (37896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
02:02:40 (37896): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:02:40 (37896): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\29\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\29\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:25:16 (37896): C:/Windows/system32/cmd.exe exited; CPU time 1380.859375
02:25:16 (37896): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 43038793 bytes.
Dumping objects ->
{3835321} normal block at 0x0000021CDCB34AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x0000021CDCB34BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x0000021CDCB34020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835288} normal block at 0x0000021CDCB34640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x0000021CDCB34720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835246} normal block at 0x0000021CDCA5C680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000021CDCABF180, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835232} normal block at 0x0000021CDAA40520, 8 bytes long.
 Data: <   &#219;    > 00 00 01 DB 1C 02 00 00 
{3834580} normal block at 0x0000021CDCABE890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000021CDAA40160, 8 bytes long.
 Data: <&#176;R&#176;&#220;    > B0 52 B0 DC 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021CDAA36640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021CDAA37130, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021CDAA463D0, 16 bytes long.
 Data: <Hi&#164;&#218;            > 48 69 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021CDAA461F0, 16 bytes long.
 Data: < i&#164;&#218;            > 20 69 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021CDAA415C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021CDAA45CF0, 16 bytes long.
 Data: <&#248;h&#164;&#218;            > F8 68 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021CDAA465B0, 16 bytes long.
 Data: <&#208;h&#164;&#218;            > D0 68 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021CDAA46380, 16 bytes long.
 Data: <&#168;h&#164;&#218;            > A8 68 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021CDAA458E0, 16 bytes long.
 Data: < h&#164;&#218;            > 80 68 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021CDAA437E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021CDAA46330, 16 bytes long.
 Data: <x&#250;&#162;&#218;            > 78 FA A2 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021CDAA40F00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021CDAA457A0, 16 bytes long.
 Data: <P&#250;&#162;&#218;            > 50 FA A2 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021CDAA45C00, 16 bytes long.
 Data: <(&#250;&#162;&#218;            > 28 FA A2 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021CDAA461A0, 16 bytes long.
 Data: < &#250;&#162;&#218;            > 00 FA A2 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021CDAA45BB0, 16 bytes long.
 Data: <&#216;&#249;&#162;&#218;            > D8 F9 A2 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021CDAA46420, 16 bytes long.
 Data: <&#176;&#249;&#162;&#218;            > B0 F9 A2 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021CDAA45890, 16 bytes long.
 Data: < &#249;&#162;&#218;            > 88 F9 A2 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021CDAA41020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021CDAA45980, 16 bytes long.
 Data: <`&#249;&#162;&#218;            > 60 F9 A2 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021CDAA2F960, 320 bytes long.
 Data: < Y&#164;&#218;      &#164;&#218;    > 80 59 A4 DA 1C 02 00 00 20 10 A4 DA 1C 02 00 00 
{277} normal block at 0x0000021CDAA45750, 16 bytes long.
 Data: <`h&#164;&#218;            > 60 68 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021CDAA45B60, 16 bytes long.
 Data: <8h&#164;&#218;            > 38 68 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021CDAA416E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021CDAA456B0, 16 bytes long.
 Data: < h&#164;&#218;            > 10 68 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021CDAA411A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021CDAA46290, 16 bytes long.
 Data: <Xg&#164;&#218;            > 58 67 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021CDAA46100, 16 bytes long.
 Data: <0g&#164;&#218;            > 30 67 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021CDAA45840, 16 bytes long.
 Data: < g&#164;&#218;            > 08 67 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021CDAA45CA0, 16 bytes long.
 Data: <&#224;f&#164;&#218;            > E0 66 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021CDAA459D0, 16 bytes long.
 Data: <&#184;f&#164;&#218;            > B8 66 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021CDAA45C50, 16 bytes long.
 Data: < f&#164;&#218;            > 90 66 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021CDAA45660, 16 bytes long.
 Data: <@<&#164;&#218;            > 40 3C A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021CDAA43C40, 40 bytes long.
 Data: <`V&#164;&#218;     &#198;&#165;&#220;    > 60 56 A4 DA 1C 02 00 00 80 C6 A5 DC 1C 02 00 00 
{263} normal block at 0x0000021CDAA46010, 16 bytes long.
 Data: <pf&#164;&#218;            > 70 66 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021CDAA462E0, 16 bytes long.
 Data: <Hf&#164;&#218;            > 48 66 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021CDAA40E40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021CDAA45B10, 16 bytes long.
 Data: < f&#164;&#218;            > 20 66 A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021CDAA46620, 992 bytes long.
 Data: < [&#164;&#218;    @ &#164;&#218;    > 10 5B A4 DA 1C 02 00 00 40 0E A4 DA 1C 02 00 00 
{95} normal block at 0x0000021CDAA41680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000021CDAA402F0, 16 bytes long.
 Data: <&#176;<&#164;&#218;            > B0 3C A4 DA 1C 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021CDAA43CB0, 40 bytes long.
 Data: <&#240; &#164;&#218;      &#164;&#218;    > F0 02 A4 DA 1C 02 00 00 80 16 A4 DA 1C 02 00 00 
{72} normal block at 0x0000021CDAA40390, 16 bytes long.
 Data: < &#234;&#215;t&#246;           > 80 EA D7 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021CDAA3FD50, 16 bytes long.
 Data: <@&#233;&#215;t&#246;           > 40 E9 D7 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021CDAA40610, 16 bytes long.
 Data: <&#248;W&#212;t&#246;           > F8 57 D4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021CDAA3FB70, 16 bytes long.
 Data: <&#216;W&#212;t&#246;           > D8 57 D4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021CDAA40020, 16 bytes long.
 Data: <P &#212;t&#246;           > 50 04 D4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021CDAA405C0, 16 bytes long.
 Data: <0 &#212;t&#246;           > 30 04 D4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021CDAA40110, 16 bytes long.
 Data: <&#224; &#212;t&#246;           > E0 02 D4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021CDAA3F9E0, 16 bytes long.
 Data: <  &#212;t&#246;           > 10 04 D4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021CDAA40340, 16 bytes long.
 Data: <p &#212;t&#246;           > 70 04 D4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021CDAA40250, 16 bytes long.
 Data: < &#192;&#210;t&#246;           > 18 C0 D2 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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